Exploration of a library of S-acetophenylhydrazones of 5-methyl-1,3,4-thiadiazole-2-thiol for SHP2 inhibitory activity afforded a potent SHP2 inhibitor (5f) that showed moderately potent in vitro anticancer activity and excellent oral toxicological profile in mice .

The graphical abstract provides a detailed overview of the research process and methodologies used to examine the effects of Pterocarpus soyauxii (P. soyauxii/PS) on menopause-related non-alcoholic fatty liver disease (PM-NAFLD). It showcases the integration of both computational and experimental techniques, including predictive ADMET analysis, target identification, network pharmacology, molecular docking, and subsequent experimental validations. Results indicate that the Venn diagram reveals that compounds identified in P. soyauxii share 118 targets with PM-NAFLD genes. Additionally, the predictive ADMET and bioactivity scores are presented, accompanied by radar charts that display the predicted properties of the compound 7-O-Afn. Microscopic images demonstrate the protective effects of PS on liver structure under various conditions. Furthermore, 3D and 2D visualizations illustrate the interactions between ligands (such as Linoleic acid, Khrinone A, and 7-O-Afn) and the target proteins. Network diagrams depict the interactions among genes, diseases, and proteins through the D-I-G-D and PPI networks. Finally, graphs and charts present the results of the Gene Ontology (GO) enrichment analysis and the Kyoto Encyclopedia of Genes and Genomes (KEGG) pathways analysis.

Schematic representation of the phytochemical characterization of Caesalpinia bonduc (L.) and Gymnema sylvestre (Retz.) along with their synergistic antioxidant and antidiabetic effects in alloxan-induced diabetic Wistar rats.

Double–crosslinked patches:Robust tissue adhesives and sealants.

This work describes the chemical composition and biological activities of Thymus capitatus essential oils, evaluated through in vitro and in silico assays.

The study obtained biopolymeric nanoparticles containing carvacrol (NPCar) and evaluated their anti-leishmanial activity. NPCar obtained presented physicochemical characteristics due to its ideal nanometric size and zeta potential, and low polydispersity index. Our findings indicate the efficacy of carvacrol as a nanotechnological therapeutic approach for the inhibition of the parasite Leishmania infantum, which may represent a nanotechnological innovation for the treatment of this visceral leishmaniasis .

Alpha-glucosidase and nitric oxide inhibitors from Dicranopteris linearis and Paramignya trimera

Schematic representation of research on hypoglycemic drugs and cardiovascular drugs as effective human pancreatic lipase inhibitors.

This study reports the first phytochemical investigation of Antidesma fordii, leading to the isolation of five cyclopeptide alkaloids (1–4 and 7) and two vitamin C derivatives (5–6), with compound 5 as being a potent antioxidant through ABTS/FRAP bioassays.

Traditional Uses and Phytochemical and Pharmacological Analyses of Caesalpinia sappan Linn.

Two new tetrahydrofuran lignans, magnodelins A and B (1 and 2), as well as two known analogs, magnostellin B (3) and magnone A (4), were isolated from the fruits of Magnolia delavayi Franch.

Due to the limited space in the graphical abstract, only a portion of the article's content is presented. A diterpenoid alkaloid with 22 carbon atoms was isolated from the stems of Dendrobium huoshanense, exhibiting certain inhibitory effects on the inflammatory factor IL-6 and human gastric adenocarcinoma cells (AGS). The stability and feasibility of the binding between DHS-DA-1 and the target protein (5FUC) were further validated through molecular docking and molecular dynamics simulations.

The chemical analysis of aerial parts of the melliferous Viguiera dentata led to the isolation of 20 substances, including the new cycloartanes 24-epi-argentatin C, 7β-hydroxy-24-epi-argentatin C, 7β-hydroxy-argentatin B. In-combo results indicated that specific argentatins and ent-kaurenoic acids have the potential to control Spodoptera frugiperda .

Crystal structure of one of the synthesized acylhydrazones of nicotinic acid - compound 10.

This study presents the synthesis and evaluation of novel 4-(2-substituted-6-(furan-2-yl)pyrimidin-4-yl)-substituted phenyl derivatives as potential anticancer agents targeting EGFR mutations in NSCLC. Among them, compound R12 exhibited the highest potency, selectively inhibiting NCI-H522 cells (IC₅₀ = 0.95 µM) and effectively targeting EGFR^WT, EGFR^T790M, and EGFR^{L858R/T790M/C797S} mutations. Molecular docking, MD simulations, and DFT analysis confirmed strong binding affinity, stability, and favorable pharmacokinetics. In addition, R12 showed antioxidant activity, cell cycle arrest, and increased apoptosis. These findings highlight R12 as a promising candidate for overcoming drug resistance in EGFR-mutated NSCLC.

Isolation of aspesicol (1) and bioactive diphenyl ethers from Aspergillus versicolor YC-27, highlighting their potent antibacterial activity.

Linalool has the capacity to disrupt the cell membrane of F. oxysporum, thereby inhibiting its normal growth. This inhibition occurs through the inactivation of TORC1, which subsequently leads to the downregulation of genes associated with ribosomal biogenesis. These findings provide valuable insights for green and sustainable strategies aimed at preventing and controlling root rot in P. notoginseng.

A “component variation-activity response” model innovatively interprets TCM compatibility theories, bridging phytochemical analysis with pharmacological validation.

20-Acetylsinularolide B (ASB) is a cembrane diterpene isolated from the marine soft coral Lobophytum crassum. Through the combination of network pharmacology and biological experiments, the mechanism by which ASB promotes cell apoptosis and significantly inhibits cell migration and invasion abilities has been elucidated, via modulation of the IGF1R/PI3K/AKT/mTOR signaling pathway.

Leaves of Eugenia brasiliensis were dried, crushed and macerated with polarity increment. The antiporliferative and anti-migratory potential and the cell cycle were evaluated. 28 compounds were tentatively identified by mass sceptrometry.

Four new and 34 known compounds were isolated from the deep-sea-derived Tritirachium oryzae. Compound 7 showed potent antifungal activity against Phytophthora nicotianae through TCA cycle interference by suppressing SDH and NAD - MDH to destroy mycelia morphology and inducing TCA cycle dysfunction.

ApBCAT, a thermostable transaminase from Aeribacillus pallidus, retains activity at high temperatures while accepting diverse substrates. This dual functionality suggests utility in industrial biocatalysis.

One new phenolic derivative diameliresorcin (1), one new natural product N-(2′-Oxopiperidin-3′-yl) picolinamide (2) were isolated from the Ligia exotica-derived fungus Diaporthe melitensis HZ-1. Diameliresorcin (1) relative configurations was validated through single-crystal X-ray diffraction analysis and N-(2′-Oxopiperidin-3′-yl) picolinamide (2) absolute configurations was validated through via TDDFT-ECD calculations.

Steroid sulfates are found to have a SCOs inhibitory activity, showing a potential as an antiepileptic agent.

Nootkatone is widely present in natural products. A series of novel nootkatone-derived pyrazole-amide compounds were designed and synthesized using natural product nootkatone as starting material. 3D-QSAR, molecular docking, and anticancer activity studies were conducted on these synthesized compounds.

Six pyridinone derivatives including five undescribed ones were isolated from Talaromyces cecidicola J-4, some of which exhibited anti-Cryptococcus neoformans and anti-Candida albicans activities.

The essential oils from the leaves, stem barks, and roots of Eupatorium clematideum containing high contents of sesquiterpene hydrocarbons exhibited strong cytotoxicity and anti-inflammation.

Synthesis, Single Crystal-XRD, Hirshfeld surface analysis, Supramolecular properties and Antibacterial activity studies of (Z)-3-(2-(p-tolyl)hydrazineylidene)benzofuran-2(3H)-one

In this study, novel derivatives of anthranilic acid devoid of acid group and bearing urea and thiourea moieties have been developped as antiinflammtory agents. The insilico ADMET and docking study predicted promiting electronic, biological properties, and strong affiniy for cyclooxygenase enzyme, that were confired by the experimental investigations. The most active compounds displayed strong in vivo antiinflammatory activity surpassing diclofenac and good pharmacokinetic properties. The lack of acid group will avoid the irritant side-effect of the gastrointestinal tractus met with the classic non-steroidal antiinflammatory drugs.

In this study, qualitative and quantitative analyses were conducted on the ethanol extracts and water extracts of Acanthopanax sessiliflorus leaves, and their antioxidant activities were determined.

Chemical structure of stress lignins of Sorbus aucuparia grown under chronic ionizing radiation exposure revealed long-term effects of abiotic stresses on plants.

The extracellular Fenton reactions are pivotal in the formation of boundaries, both within and between strains and species. Endogenous PKS-derived aromatic metabolites promote the establishment of self-inhibition boundaries, while NRPS-derived siderophores primarily alleviate these boundaries. Exogenous iron-chelatoring peptides and proteins can eliminate boundary formation.

Twenty cardiac glycosides (1-20), including four previously undescribed compounds (1-4), were isolated from the fruits of Thevetia peruviana.

The study workflow utilized validated in silico [molecular docking, fingerprinting, pharmacokinetics prediction, molecular dynamics (MD) simulation, ligand-protein contact maps] tools to bioprospect a wide variety of metabolites surveyed from South African plants with antimicrobial activities, and target them against the key S. aureus AgrA quorum sensing system protein. These led to the identification of five lead metabolites with potential to be developed as anti-AgrA QSIs.

Combining bacterially inactivated antibiotics with antibacterial essential oils (EOs) is an alternative combinatorial therapy against antibiotic-resistant bacteria, as EOs can also modulate resistance. Apart from the rehabilitation of the antibiotic, this combination is probably more difficult to overcome evolutionarily due to the antibacterial mixture of EO compounds.

Applications of Underutilized Wild Fruit Plant Carissa carandas L.

Three aromatic diterpenoids were isolated and elucidated from the medicinal plant Phyllanthus emblica. Among them, the structure of Compound 2 is relatively rare, and showed potential activity against HIV-1Bal PsV infection with an IC50 value of 3.30 µM.

This illustration summarizes the bioactive potential of Calophyllum brasiliense morphotypes showing antiviral, antibacterial, antiparasitic and antinociceptive properties, with chemical profiles characterized by mass spectrometry (Mammea B/BB, Macereubin) and FTIR analysis.

The phytochemical profiling of Clusia rosea leaves methanolic extract using UPLC-QTOF-MS/MS, along with the evaluation of its antioxidant and antiarthritic activities through in vitro assays, supported by molecular docking analysis targeting COX-2 and Cytochrome C peroxidase.

Extraction of the essentail oil of O. africana speicies, determination of its chemical profile using GC/MS method, and the evalution of its biological activities.

This study identified four novel Rho-associated coiled-coil protein kinase 1 inhibitors using structure-based virtual screening and enzyme activity assays. These inhibitors reduce cancer cell viability, proliferation, migration, and invasion by disrupting the cytoskeleton.

Evaluation and Isolation of anti-inflammatory constituents derived from S. affinis fruit

Schematic representation of the preparation of HA and NHA, followed by a series of in vitro and in vivo assays for used to check the safety and effectiveness, including cell cytotoxicity tests, wound healing, biocompatibility, and CAM tests.

Thirteen structurally diverse sesquiterpenes, including two new ones (1 and 2), were isolated from the branches and leaves of Michelia alba. compound 7 displayed notable cytotoxic activities against HL-60, HepG2, MDA-MB-231, and SW480 cell lines, and exhibited remarkable nitric oxide inhibitory activities.

Antifungal Benzoxazole and Benzothiazole Derivatives.